4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C14H18N4O5S — CID 133295652

IUPAC4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N4O5S/c1-9(2)14-16-13(23-17-14)6-7-15-11-5-4-10(24(3,21)22)8-12(11)18(19)20/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyTZIQREVQJYNXEO-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.16
Rot. Bonds7

About 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline

4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 133295652) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID133295652
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N4O5S/c1-9(2)14-16-13(23-17-14)6-7-15-11-5-4-10(24(3,21)22)8-12(11)18(19)20/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyTZIQREVQJYNXEO-UHFFFAOYSA-N
XLogP2.16
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295644
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 133295652) is 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CC(C)c1noc(CCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is TZIQREVQJYNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-9(2)14-16-13(23-17-14)6-7-15-11-5-4-10(24(3,21)22)8-12(11)18(19)20/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 354.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 133295652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).